[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate

C22H26O6 — CID 126508808

IUPAC[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H26O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3/t14?,17-,22+/m0/s1
InChIKeyRDTRKDTYAPWOPR-LYOOYEMJSA-N
MW386.44 g/mol
LogP3.59
Rot. Bonds7

About [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate

[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate (PubChem CID 126508808) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
PubChem CID126508808
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate
SMILESC=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H26O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3/t14?,17-,22+/m0/s1
InChIKeyRDTRKDTYAPWOPR-LYOOYEMJSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate (CID 126508808) is [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate is C=CC[C@H]1C[C@]2(C(C)Cc3ccc(OC)c(OC(C)=O)c3)OCOC2=CC1=O.
What is the InChIKey of [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
The InChIKey is RDTRKDTYAPWOPR-LYOOYEMJSA-N. The full InChI is InChI=1S/C22H26O6/c1-5-6-17-12-22(21(11-18(17)24)26-13-27-22)14(2)9-16-7-8-19(25-4)20(10-16)28-15(3)23/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3/t14?,17-,22+/m0/s1.
What are the key properties of [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate?
[5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate has a molecular weight of 386.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 126508808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).